5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C67H59BN2 — CID 164715336

About 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 164715336) has the molecular formula C67H59BN2 and a molecular weight of 903.03 g/mol. Its IUPAC name is 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164715336
• Molecular Formula: C67H59BN2
• Molecular Weight: 903.03 g/mol
• Exact Mass: 902.48
• IUPAC Name: 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc(-c5ccccc5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C67H59BN2/c1-64(2,3)44-31-34-58-60(40-44)70(48-38-45(65(4,5)6)37-46(39-48)66(7,8)9)62-36-43(42-21-11-10-12-22-42)35-61-63(62)68(58)57-29-19-20-30-59(57)69(61)47-32-33-56-52(41-47)51-25-15-18-28-55(51)67(56)53-26-16-13-23-49(53)50-24-14-17-27-54(50)67/h10-41H,1-9H3
• InChIKey: FCEZRATZTQPEPZ-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.03
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 164715336) is 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cc(-c5ccccc5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is FCEZRATZTQPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59BN2/c1-64(2,3)44-31-34-58-60(40-44)70(48-38-45(65(4,5)6)37-46(39-48)66(7,8)9)62-36-43(42-21-11-10-12-22-42)35-61-63(62)68(58)57-29-19-20-30-59(57)69(61)47-32-33-56-52(41-47)51-25-15-18-28-55(51)67(56)53-26-16-13-23-49(53)50-24-14-17-27-54(50)67/h10-41H,1-9H3.

What are the key properties of 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 903.03 g/mol, XLogP of 15.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3,5-ditert-butylphenyl)-11-phenyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164715336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).